tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate

C21H26BrN5O2 — CID 70909011

IUPACtert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate
SMILESCC1C=CN2C(=N1)C(N1CCN(C(=O)OC(C)(C)C)CC1)=Nc1ccc(Br)cc12
InChIInChI=1S/C21H26BrN5O2/c1-14-7-8-27-17-13-15(22)5-6-16(17)24-18(19(27)23-14)25-9-11-26(12-10-25)20(28)29-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyZIICESAZQJLMIC-UHFFFAOYSA-N
MW460.38 g/mol
LogP4.17
Rot. Bonds

About tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate (PubChem CID 70909011) has the molecular formula C21H26BrN5O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate
PubChem CID70909011
Molecular FormulaC21H26BrN5O2
Molecular Weight460.38 g/mol
Exact Mass459.13
IUPAC Nametert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate
SMILESCC1C=CN2C(=N1)C(N1CCN(C(=O)OC(C)(C)C)CC1)=Nc1ccc(Br)cc12
InChIInChI=1S/C21H26BrN5O2/c1-14-7-8-27-17-13-15(22)5-6-16(17)24-18(19(27)23-14)25-9-11-26(12-10-25)20(28)29-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyZIICESAZQJLMIC-UHFFFAOYSA-N
XLogP4.17
TPSA60.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate (CID 70909011) is tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate is CC1C=CN2C(=N1)C(N1CCN(C(=O)OC(C)(C)C)CC1)=Nc1ccc(Br)cc12.
What is the InChIKey of tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate?
The InChIKey is ZIICESAZQJLMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2/c1-14-7-8-27-17-13-15(22)5-6-16(17)24-18(19(27)23-14)25-9-11-26(12-10-25)20(28)29-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate has a molecular weight of 460.38 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(9-bromo-3-methyl-3H-pyrimido[1,2-a]quinoxalin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 70909011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).